(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid

C15H20F2N6O5S — CID 22826066

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@](N)(C(=O)O)C(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20F2N6O5S/c16-13(17)15(19,14(26)27)1-2-29-3-6-8(24)9(25)12(28-6)23-5-22-7-10(18)20-4-21-11(7)23/h4-6,8-9,12-13,24-25H,1-3,19H2,(H,26,27)(H2,18,20,21)/t6-,8-,9-,12-,15-/m1/s1
InChIKeyFLANYWLDVFEZHP-OEDIOFDVSA-N
MW434.43 g/mol
LogP-0.80
Rot. Bonds8

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid (PubChem CID 22826066) has the molecular formula C15H20F2N6O5S and a molecular weight of 434.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid
PubChem CID22826066
Molecular FormulaC15H20F2N6O5S
Molecular Weight434.43 g/mol
Exact Mass434.12
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@](N)(C(=O)O)C(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20F2N6O5S/c16-13(17)15(19,14(26)27)1-2-29-3-6-8(24)9(25)12(28-6)23-5-22-7-10(18)20-4-21-11(7)23/h4-6,8-9,12-13,24-25H,1-3,19H2,(H,26,27)(H2,18,20,21)/t6-,8-,9-,12-,15-/m1/s1
InChIKeyFLANYWLDVFEZHP-OEDIOFDVSA-N
XLogP-0.80
TPSA182.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-4-sulfanylbutanoic acid
CID 175503671
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
CID 67733104
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]benzoic acid
CID 164628824
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid (CID 22826066) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@](N)(C(=O)O)C(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid?
The InChIKey is FLANYWLDVFEZHP-OEDIOFDVSA-N. The full InChI is InChI=1S/C15H20F2N6O5S/c16-13(17)15(19,14(26)27)1-2-29-3-6-8(24)9(25)12(28-6)23-5-22-7-10(18)20-4-21-11(7)23/h4-6,8-9,12-13,24-25H,1-3,19H2,(H,26,27)(H2,18,20,21)/t6-,8-,9-,12-,15-/m1/s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid?
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid has a molecular weight of 434.43 g/mol, XLogP of -0.80, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid is sourced from PubChem (CID 22826066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).